PubChemLite - Cf1681 (C21H33N3O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC1=CC2=CN(C(=O)N=C2N1)[C@H]3C[C@@H]([C@H](O3)CO)O

InChI

InChI=1S/C21H33N3O4/c1-2-3-4-5-6-7-8-9-10-16-11-15-13-24(21(27)23-20(15)22-16)19-12-17(26)18(14-25)28-19/h11,13,17-19,25-26H,2-10,12,14H2,1H3,(H,22,23,27)/t17-,18+,19+/m0/s1

InChIKey

GUCGMOUBGMBOPJ-IPMKNSEASA-N

Compound name

6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	392.25438	197.2
[M+Na]+	414.23632	203.6
[M-H]-	390.23982	197.6
[M+NH4]+	409.28092	206.3
[M+K]+	430.21026	198.1
[M+H-H2O]+	374.24436	188.8
[M+HCOO]-	436.24530	210.4
[M+CH3COO]-	450.26095	215.4
[M+Na-2H]-	412.22177	193.8
[M]+	391.24655	201.1
[M]-	391.24765	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.25438

197.2

[M+Na]+

414.23632

203.6

[M-H]-

390.23982

197.6

[M+NH4]+

409.28092

206.3

[M+K]+

430.21026

198.1

[M+H-H2O]+

374.24436

188.8

[M+HCOO]-

436.24530

210.4

[M+CH3COO]-

450.26095

215.4

[M+Na-2H]-

412.22177

193.8

[M]+

391.24655

201.1

[M]-

391.24765

201.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cf1681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe